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Commits on Jun 4, 2020

• Improved --silent option.

  jacobdurrant

  committed
  f888d30

• Updating to 1.2.4.

  jacobdurrant

  committed
  ca78cde

Commits on Jun 3, 2020

• WIP: Fixing polyphosphates.

  jacobdurrant

  committed
  a883950

Commits on May 2, 2020

• Minor updates.

  jacobdurrant

  committed
  eb68b34

• Updated version to 1.2.3.

  jacobdurrant

  committed
  6c8aca9

• Protonation now works with rdkit 2020.03.1.

  jacobdurrant

  committed
  0c561e2

Commits on Aug 13, 2019

• Improved test prediction.

  

  Jacob Durrant

  authored and

  Jacob Durrant

  committed
  155a5c6

• Added max_variants parameter.

  

  Jacob Durrant

  authored and

  Jacob Durrant

  committed
  377aaa8

Commits on Aug 3, 2019

• Bug fix.

  

  Jacob Durrant

  authored and

  Jacob Durrant

  committed
  1f20204

• Confirmed Python2/3 compatibility.

  

  Jacob Durrant

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  Jacob Durrant

  committed
  3d8599c

Commits on Aug 1, 2019

• Removed cruft.

  

  Jacob Durrant

  authored and

  Jacob Durrant

  committed
  92fd586

• Increased version number to 1.2.1.

  

  Jacob Durrant

  authored and

  Jacob Durrant

  committed
  4d0a085

• Fixed rare bug affecting compounds with multiple ionization sites.

  

  Jacob Durrant

  authored and

  Jacob Durrant

  committed
  9637dc0

Commits on May 14, 2019

• Program name updated in README.md.

  

  Jacob Durrant

  committed
  00e17c9

• Update version number to 1.2.

  

  Jacob Durrant

  committed
  43abcc8

Commits on May 12, 2019

• Update to 1.1.2. Various bug fixes. See CHANGES.md.

  

  Jacob Durrant

  authored and

  Jacob Durrant

  committed
  44a8a10

Commits on May 2, 2019

• Update to version 1.1.1. See CHANGES.md.

  

  Jacob Durrant

  authored and

  Jacob Durrant

  committed
  a36ea28

Commits on Apr 23, 2019

• run_with_mol_list() preserves props of input mols.

  

  Jacob Durrant

  committed
  1222fd9

Commits on Apr 16, 2019

• Removed cruft.

  

  Jacob Durrant

  committed
  2b7d29e

• Updated training-data json.

  

  Jacob Durrant

  committed
  3f875c8

• Updated version number.

  

  Jacob Durrant

  committed
  0c6ca3a

• Added CHANGES.md file.

  

  Jacob Durrant

  authored and

  Jacob Durrant

  committed
  b479787

• Added citation.

  

  Jacob Durrant

  authored and

  Jacob Durrant

  committed
  9a7c983

• Separated indoles/pyrroles from Aromatic_nitrogen_protonated.

  

  Jacob Durrant

  authored and

  Jacob Durrant

  committed
  2b4cfb1

• Added docstring.

  

  Jacob Durrant

  authored and

  Jacob Durrant

  committed
  df7dd91

• Run Dimorphite-DL as Python library.

  

  Jacob Durrant

  authored and

  Jacob Durrant

  committed
  e2d5c9c

Commits on Jan 10, 2019

• Set version to 1.0.

  

  Jacob Durrant

  authored and

  Jacob Durrant

  committed
  4a72009

• Added training data.

  

  Jacob Durrant

  authored and

  Jacob Durrant

  committed
  5530d5e

Commits on Dec 27, 2018

• Creates protonated SMILES using generator, not in-memory list.

  

  Jacob Durrant

  authored and

  Jacob Durrant

  committed
  46037dd

• SMILES loaded from file using generator (memory efficient).

  

  Jacob Durrant

  authored and

  Jacob Durrant

  committed
  9e1eca6

Commits on Dec 25, 2018

• argparse error throws exception.

  

  Jacob Durrant

  authored and

  Jacob Durrant

  committed
  6d8117e

• Non-critical failures printed to STDERR.

  

  Jacob Durrant

  authored and

  Jacob Durrant

  committed
  be60afb

• Updated README.md

  

  Jacob Durrant

  authored and

  Jacob Durrant

  committed
  32ca5e0

• Let user know about the --help flag.

  

  Jacob Durrant

  authored and

  Jacob Durrant

  committed
  b98f964

• Added version number.

  

  Jacob Durrant

  authored and

  Jacob Durrant

  committed
  f6ae613

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